tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline

C44H47NO4 — CID 145231293

IUPACtert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline
SMILESCC(C)(C)OC(=O)c1ccc(CC(C=O)c2ccc(-c3ccc4c(c3)CCO4)cc2)cc1.CNc1ccc(-c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C28H28O4.C16H19N/c1-28(2,3)32-27(30)22-6-4-19(5-7-22)16-25(18-29)21-10-8-20(9-11-21)23-12-13-26-24(17-23)14-15-31-26;1-11-9-12(2)16(13(3)10-11)14-5-7-15(17-4)8-6-14/h4-13,17-18,25H,14-16H2,1-3H3;5-10,17H,1-4H3
InChIKeyJDWVQFMOIKBNNU-UHFFFAOYSA-N
MW653.86 g/mol
LogP10.09
Rot. Bonds8

About tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline

tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline (PubChem CID 145231293) has the molecular formula C44H47NO4 and a molecular weight of 653.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline
PubChem CID145231293
Molecular FormulaC44H47NO4
Molecular Weight653.86 g/mol
Exact Mass653.35
IUPAC Nametert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline
SMILESCC(C)(C)OC(=O)c1ccc(CC(C=O)c2ccc(-c3ccc4c(c3)CCO4)cc2)cc1.CNc1ccc(-c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C28H28O4.C16H19N/c1-28(2,3)32-27(30)22-6-4-19(5-7-22)16-25(18-29)21-10-8-20(9-11-21)23-12-13-26-24(17-23)14-15-31-26;1-11-9-12(2)16(13(3)10-11)14-5-7-15(17-4)8-6-14/h4-13,17-18,25H,14-16H2,1-3H3;5-10,17H,1-4H3
InChIKeyJDWVQFMOIKBNNU-UHFFFAOYSA-N
XLogP10.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
CID 139427301
2,3-dihydro-1-benzofuran-5-yl-[4-(methylamino)phenyl]methanone
CID 116917463
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine
CID 75493790
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 90580935
4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid
CID 97488354
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 43482586
3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline?
The IUPAC name of tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline (CID 145231293) is tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline.
What is the SMILES notation for tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline?
The canonical SMILES for tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline is CC(C)(C)OC(=O)c1ccc(CC(C=O)c2ccc(-c3ccc4c(c3)CCO4)cc2)cc1.CNc1ccc(-c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline?
The InChIKey is JDWVQFMOIKBNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4.C16H19N/c1-28(2,3)32-27(30)22-6-4-19(5-7-22)16-25(18-29)21-10-8-20(9-11-21)23-12-13-26-24(17-23)14-15-31-26;1-11-9-12(2)16(13(3)10-11)14-5-7-15(17-4)8-6-14/h4-13,17-18,25H,14-16H2,1-3H3;5-10,17H,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline?
tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline has a molecular weight of 653.86 g/mol, XLogP of 10.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-3-oxopropyl]benzoate;N-methyl-4-(2,4,6-trimethylphenyl)aniline is sourced from PubChem (CID 145231293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).